| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4543318
Max Phase: Preclinical
Molecular Formula: C13H13BrN4OS2
Molecular Weight: 385.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1c(NCCCN)sc(C(=O)c2ccc(Br)s2)c1N
Standard InChI: InChI=1S/C13H13BrN4OS2/c14-9-3-2-8(20-9)11(19)12-10(17)7(6-16)13(21-12)18-5-1-4-15/h2-3,18H,1,4-5,15,17H2
Standard InChI Key: RKOJBIGDJNRBJW-UHFFFAOYSA-N
Associated Targets(Human)
Maternal embryonic leucine zipper kinase 3491 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.31 | Molecular Weight (Monoisotopic): 383.9714 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.93 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.62 | CX LogP: 2.77 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -1.58 |
References
| 1. Boutard N, Sabiniarz A, Czerwińska K, Jarosz M, Cierpich A, Kolasińska E, Wiklik K, Gluza K, Commandeur C, Buda A, Stasiowska A, Bobowska A, Galek M, Fabritius CH, Bugaj M, Palacz E, Mazan A, Zarębski A, Krawczyńska K, Żurawska M, Zawadzki P, Milik M, Węgrzyn P, Dobrzańska M, Brzózka K, Kowalczyk P.. (2019) 5-Keto-3-cyano-2,4-diaminothiophenes as selective maternal embryonic leucine zipper kinase inhibitors., 29 (4): [PMID:30626559] [10.1016/j.bmcl.2018.12.051] |
Source
Source(1):